2-(1H-indol-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 516464
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-24-18-7-4-12-25-20(18)8-10-22(11-9-20)19(23)13-15-14-21-17-6-3-2-5-16(15)17/h2-3,5-6,14,18,21H,4,7-13H2,1H3
• InChIKey: APZBXQAEZAJVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-(1H-indol-3-ylacetyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6537094
• LogD (pH = 7.4): 1.6537094
• Log P: 1.6537094
• 摩尔折射率: 96.6875 cm^3
• 极化性: 38.762154 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.61
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3